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Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a…

Artificial Intelligence · Computer Science 2026-02-04 Zhen Wang , Fan Bai , Zhongyan Luo , Jinyan Su , Kaiser Sun , Xinle Yu , Jieyuan Liu , Kun Zhou , Claire Cardie , Mark Dredze , Eric P. Xing , Zhiting Hu

Given the remarkable performance of Large Language Models (LLMs), an important question arises: Can LLMs conduct human-like scientific research and discover new knowledge, and act as an AI scientist? Scientific discovery is an iterative…

Machine Learning · Computer Science 2025-02-24 Tingting Chen , Srinivas Anumasa , Beibei Lin , Vedant Shah , Anirudh Goyal , Dianbo Liu

This paper introduces Agent-Based Auto Research, a structured multi-agent framework designed to automate, coordinate, and optimize the full lifecycle of scientific research. Leveraging the capabilities of large language models (LLMs) and…

Scientists have long aimed to discover meaningful formulae which accurately describe experimental data. A common approach is to manually create mathematical models of natural phenomena using domain knowledge, and then fit these models to…

Large language models (LLMs) have reshaped the research landscape by enabling new approaches to knowledge retrieval and creative ideation. Yet their application in discipline-specific experimental science, particularly in highly…

Machine Learning · Computer Science 2025-08-12 Rachel K. Luu , Jingyu Deng , Mohammed Shahrudin Ibrahim , Nam-Joon Cho , Ming Dao , Subra Suresh , Markus J. Buehler

Multi-Agent Systems (MAS) excel at accomplishing complex objectives through the collaborative efforts of individual agents. Among the methodologies employed in MAS, Multi-Agent Reinforcement Learning (MARL) stands out as one of the most…

Robotics · Computer Science 2025-07-23 Chenhao Yao , Zike Yuan , Xiaoxu Liu , Chi Zhu

We propose a hybrid architecture that integrates decision tree-based symbolic reasoning with the generative capabilities of large language models (LLMs) within a coordinated multi-agent framework. Unlike prior approaches that loosely couple…

Artificial Intelligence · Computer Science 2025-08-08 Andrew Kiruluta

Recent advancements on Large Language Models (LLMs) enable AI Agents to automatically generate and execute multi-step plans to solve complex tasks. However, since LLM's content generation process is hardly controllable, current LLM-based…

Machine Learning · Computer Science 2024-08-13 Zelong Li , Wenyue Hua , Hao Wang , He Zhu , Yongfeng Zhang

The chemical reaction recommendation is to select proper reaction condition parameters for chemical reactions, which is pivotal to accelerating chemical science. With the rapid development of large language models (LLMs), there is growing…

Artificial Intelligence · Computer Science 2026-03-27 Cheng Yang , Jiaxuan Lu , Haiyuan Wan , Junchi Yu , Feiwei Qin

Large language model (LLM)-based multi-agent systems (MASs) are a recent but rapidly evolving technology with the potential to transform chemical engineering by decomposing complex workflows into teams of collaborative agents with…

Multiagent Systems · Computer Science 2025-08-12 Sophia Rupprecht , Qinghe Gao , Tanuj Karia , Artur M. Schweidtmann

Recent research looks to harness the general knowledge and reasoning of large language models (LLMs) into agents that accomplish user-specified goals in interactive environments. Vision-language models (VLMs) extend LLMs to multi-modal data…

Machine Learning · Computer Science 2025-05-07 Jake Grigsby , Yuke Zhu , Michael Ryoo , Juan Carlos Niebles

We present a Collaborative Agent-Based Framework for Multi-Image Reasoning. Our approach tackles the challenge of interleaved multimodal reasoning across diverse datasets and task formats by employing a dual-agent system: a language-based…

Computer Vision and Pattern Recognition · Computer Science 2025-08-04 Angelos Vlachos , Giorgos Filandrianos , Maria Lymperaiou , Nikolaos Spanos , Ilias Mitsouras , Vasileios Karampinis , Athanasios Voulodimos

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…

Scientific Machine Learning (SciML) integrates data-driven inference with physical modeling to solve complex problems in science and engineering. However, the design of SciML architectures, loss formulations, and training strategies remains…

Artificial Intelligence · Computer Science 2026-02-17 Qile Jiang , George Karniadakis

Large language models (LLMs) hold considerable potential for advancing scientific discovery, yet systematic assessment of their dynamic reasoning in real-world research remains limited. Current scientific evaluation benchmarks predominantly…

Computation and Language · Computer Science 2026-03-27 Taolin Han , Shuang Wu , Jinghang Wang , Yuhao Zhou , Renquan Lv , Bing Zhao , Wei Hu

The advancement of data-driven materials science is currently constrained by a fundamental bottleneck: the vast majority of historical experimental data remains locked within the unstructured text and rasterized figures of legacy scientific…

Databases · Computer Science 2026-02-04 Yue Wu , Tianhao Su , Shunbo Hu , Deng Pan

Large Language Model (LLM)-based agents have demonstrated strong capabilities across a wide range of tasks, and their application in the medical domain holds particular promise due to the demand for high generalizability and reliance on…

Artificial Intelligence · Computer Science 2025-08-18 Yangyang Zhuang , Wenjia Jiang , Jiayu Zhang , Ze Yang , Joey Tianyi Zhou , Chi Zhang

Corpus linguistics has traditionally relied on human researchers to formulate hypotheses, construct queries, and interpret results - a process demanding specialized technical skills and considerable time. We propose Agent-Driven Corpus…

Computation and Language · Computer Science 2026-04-09 Jia Yu , Weiwei Yu , Pengfei Xiao , Fukun Xing

As an important part of urbanization, the development monitoring of newly constructed parks is of great significance for evaluating the effect of urban planning and optimizing resource allocation. However, traditional change detection…

Artificial Intelligence · Computer Science 2026-01-29 Zixuan Xiao , Chunguang Hu , Jun Ma

Metal additive manufacturing (AM) involves complex interdependencies among processes, materials, feedstock, and post-processing steps. However, the underlying relationships and domain knowledge remain fragmented across literature and static…

Information Retrieval · Computer Science 2025-07-29 Muhammad Tayyab Khan , Lequn Chen , Wenhe Feng , Seung Ki Moon